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NCID-ZINC04726494

 MMsINC code: MMs02398462
Type: Neutral
Formula: C8H12O4
SMILES:   OC(=O)/C(=C/C(O)=O)/C(CC)C
InChI:   InChI=1/C8H12O4/c1-3-5(2)6(8(11)12)4-7(9)10/h4-5H,3H2,1-2H3,(H,9,10)(H,11,12)/b6-4-/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=8.65259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.18 g/mol  logS: -1.65065  SlogP: 1.1281  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.200574  Sterimol/B1: 2.53156  Sterimol/B2: 3.119  Sterimol/B3: 4.67109
  Sterimol/B4: 4.67431  Sterimol/L: 11.3473 
 
 Surface and Volume Properties
  Accessible surface: 364.455  Positive charged surface: 225.734  Negative charged surface: 138.721  Volume: 162.75
  Hydrophobic surface: 160.698  Hydrophilic surface: 203.757
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02398463
NCID-ZINC04726494